tert-butyl 3-[(1-ethylpyrazol-4-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate

C16H28N4O2 — CID 107092239

IUPACtert-butyl 3-[(1-ethylpyrazol-4-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate
SMILESCCn1cc(C(NC)C2CCN(C(=O)OC(C)(C)C)C2)cn1
InChIInChI=1S/C16H28N4O2/c1-6-20-11-13(9-18-20)14(17-5)12-7-8-19(10-12)15(21)22-16(2,3)4/h9,11-12,14,17H,6-8,10H2,1-5H3
InChIKeyMUWLGFUWDQVBQJ-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.42
Rot. Bonds4

About tert-butyl 3-[(1-ethylpyrazol-4-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(1-ethylpyrazol-4-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 107092239) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is tert-butyl 3-[(1-ethylpyrazol-4-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1-ethylpyrazol-4-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID107092239
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Nametert-butyl 3-[(1-ethylpyrazol-4-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate
SMILESCCn1cc(C(NC)C2CCN(C(=O)OC(C)(C)C)C2)cn1
InChIInChI=1S/C16H28N4O2/c1-6-20-11-13(9-18-20)14(17-5)12-7-8-19(10-12)15(21)22-16(2,3)4/h9,11-12,14,17H,6-8,10H2,1-5H3
InChIKeyMUWLGFUWDQVBQJ-UHFFFAOYSA-N
XLogP2.42
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[methylamino(pyrimidin-5-yl)methyl]pyrrolidine-1-carboxylate
CID 107092259
tert-butyl 3-[methylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107092466
tert-butyl 3-[methylamino-(2-propylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107092403
tert-butyl 3-[(3-methoxypyrazin-2-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate
CID 107092671
1-(1-ethylpyrazol-4-yl)-N-methyl-1-(4-propan-2-ylcyclohexyl)methanamine
CID 65423611
tert-butyl 3-[ethylamino-(6-methyl-3-pyridinyl)methyl]pyrrolidine-1-carboxylate
CID 107092382
tert-butyl 3-[4,4-dimethyl-1-(methylamino)pentyl]pyrrolidine-1-carboxylate
CID 107092341
tert-butyl 3-[(3-bromofuran-2-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate
CID 107092435
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl 3-[ethylamino(thiophen-3-yl)methyl]pyrrolidine-1-carboxylate
CID 107092467
1-(1,4-dimethylpiperazin-2-yl)-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine
CID 79658848
tert-butyl 3-[2-cyclopentyl-1-(methylamino)ethyl]pyrrolidine-1-carboxylate
CID 107092330

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1-ethylpyrazol-4-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1-ethylpyrazol-4-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate (CID 107092239) is tert-butyl 3-[(1-ethylpyrazol-4-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1-ethylpyrazol-4-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1-ethylpyrazol-4-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate is CCn1cc(C(NC)C2CCN(C(=O)OC(C)(C)C)C2)cn1.
What is the InChIKey of tert-butyl 3-[(1-ethylpyrazol-4-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is MUWLGFUWDQVBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-6-20-11-13(9-18-20)14(17-5)12-7-8-19(10-12)15(21)22-16(2,3)4/h9,11-12,14,17H,6-8,10H2,1-5H3.
What are the key properties of tert-butyl 3-[(1-ethylpyrazol-4-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(1-ethylpyrazol-4-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 308.43 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1-ethylpyrazol-4-yl)-(methylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).